GENERAL INFO

Title: /AB-DB Beta lactamase inhibitors - Tazobactam -1 Beta lactamase inhibitors - Tazobactam -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500542
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C10H11N4O5S
Calculation type: Geometry optimization Minimum
Method(s): #B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1381.05798910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0441 -3.5973 2.8593 6.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4894 -162.1473 -127.3763 44.1986 -7.2239 -4.9703

JOB |

Energies

Energy Value Units
SCF Done: -1381.05798910 Eh
Zero-point correction 0.224459 Eh
Thermal correction to Energy 0.242163 Eh
Thermal correction to Enthalpy 0.243107 Eh
Thermal correction to Gibbs Free Energy 0.177239 Eh
Sum of electronic and zero-point Energies -1380.833530 Eh
Sum of electronic and thermal Energies -1380.815826 Eh
Sum of electronic and thermal Enthalpies -1380.814882 Eh
Sum of electronic and thermal Free Energies -1380.880751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0441 -3.5973 2.8592 6.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4894 -162.1473 -127.3763 44.1986 -7.2239 -4.9703

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